CID 6441210

Ws 9326a

Structural Information

Molecular Formula
C54H68N8O13
SMILES
CCC/C=C/C1=CC=CC=C1/C=C/C(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C3=CC=C(C=C3)O)/N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C
InChI
InChI=1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10+,25-22+,43-28-
InChIKey
BVVWVQZZLUNSNV-OFOFCHQDSA-N
Compound name
(E)-N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(E)-pent-1-enyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

1036.4906 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4979 309.8
[M+Na]+ 1059.4798 312.8
[M-H]- 1035.4833 302.2
[M+NH4]+ 1054.5244 307.5
[M+K]+ 1075.4538 289.1
[M+H-H2O]+ 1019.4879 279.0
[M+HCOO]- 1081.4888 307.6
[M+CH3COO]- 1095.5045 309.6
[M+Na-2H]- 1057.4653 321.3
[M]+ 1036.4901 324.5
[M]- 1036.4911 324.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe